4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine

C20H33F2N3 — CID 70520828

IUPAC4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine
SMILESC=CC(F)C(N)(c1nc(CCCCC)c(CCCCC)[nH]1)C(F)C=C
InChIInChI=1S/C20H33F2N3/c1-5-9-11-13-15-16(14-12-10-6-2)25-19(24-15)20(23,17(21)7-3)18(22)8-4/h7-8,17-18H,3-6,9-14,23H2,1-2H3,(H,24,25)
InChIKeyIJQRNFBZQPJKQF-UHFFFAOYSA-N
MW353.50 g/mol
LogP5.08
Rot. Bonds13

About 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine

4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine (PubChem CID 70520828) has the molecular formula C20H33F2N3 and a molecular weight of 353.50 g/mol. Its IUPAC name is 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine.

Molecular Properties

Compound Name4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine
PubChem CID70520828
Molecular FormulaC20H33F2N3
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine
SMILESC=CC(F)C(N)(c1nc(CCCCC)c(CCCCC)[nH]1)C(F)C=C
InChIInChI=1S/C20H33F2N3/c1-5-9-11-13-15-16(14-12-10-6-2)25-19(24-15)20(23,17(21)7-3)18(22)8-4/h7-8,17-18H,3-6,9-14,23H2,1-2H3,(H,24,25)
InChIKeyIJQRNFBZQPJKQF-UHFFFAOYSA-N
XLogP5.08
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine?
The IUPAC name of 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine (CID 70520828) is 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine.
What is the SMILES notation for 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine?
The canonical SMILES for 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine is C=CC(F)C(N)(c1nc(CCCCC)c(CCCCC)[nH]1)C(F)C=C.
What is the InChIKey of 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine?
The InChIKey is IJQRNFBZQPJKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F2N3/c1-5-9-11-13-15-16(14-12-10-6-2)25-19(24-15)20(23,17(21)7-3)18(22)8-4/h7-8,17-18H,3-6,9-14,23H2,1-2H3,(H,24,25).
What are the key properties of 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine?
4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine has a molecular weight of 353.50 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dipentyl-1H-imidazol-2-yl)-3,5-difluorohepta-1,6-dien-4-amine is sourced from PubChem (CID 70520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).